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Summary Geometry Related PDB entries

A1PR6

Summary

Name:	methyl 4-{[(5S)-2-oxo-5-phenylpyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
Formula:	C18 H17 N5 O3
Formal charge:	0
Formula weight:	351.359 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	methyl 4-{[(5S)-2-oxo-5-phenylpyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
OpenEye OEToolkits	3.1.0.0	methyl 4-[[(5~{S})-2-oxidanylidene-5-phenyl-pyrrolidin-1-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OC)c1cc2c(ncnc2[NH]1)NN1C(=O)CCC1c1ccccc1
InChI	InChI	1.06	InChI=1S/C18H17N5O3/c1-26-18(25)13-9-12-16(21-13)19-10-20-17(12)22-23-14(7-8-15(23)24)11-5-3-2-4-6-11/h2-6,9-10,14H,7-8H2,1H3,(H2,19,20,21,22)/t14-/m0/s1
InChIKey	InChI	1.06	NDHOADBHRLPFGB-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c2c1
SMILES	CACTVS	3.385	COC(=O)c1[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COC(=O)c1cc2c([nH]1)ncnc2NN3[C@@H](CCC3=O)c4ccccc4
SMILES	OpenEye OEToolkits	3.1.0.0	COC(=O)c1cc2c([nH]1)ncnc2NN3C(CCC3=O)c4ccccc4

262513

PDB entries from 2026-11-04

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